1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C20H30N6 — CID 111093761

About 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111093761) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111093761
• Molecular Formula: C20H30N6
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.25
• IUPAC Name: 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CC(C)c1cccc(N/C(N)=N/CCCc2nnc3n2CCCCC3)c1
• InChI: InChI=1S/C20H30N6/c1-15(2)16-8-6-9-17(14-16)23-20(21)22-12-7-11-19-25-24-18-10-4-3-5-13-26(18)19/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H3,21,22,23)
• InChIKey: DVKRJYFPFNSKAF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 81.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111093761) is 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CC(C)c1cccc(N/C(N)=N/CCCc2nnc3n2CCCCC3)c1.

What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The InChIKey is DVKRJYFPFNSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-15(2)16-8-6-9-17(14-16)23-20(21)22-12-7-11-19-25-24-18-10-4-3-5-13-26(18)19/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H3,21,22,23).

What are the key properties of 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-propan-2-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).